5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine

C23H30O4 — CID 162024292

IUPAC5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
SMILESCC(C)Cc1ccc2c(c1)OCCO2.CC(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H16O2.C11H14O2/c1-9(2)7-10-3-4-11-12(8-10)14-6-5-13-11;1-8(2)5-9-3-4-10-11(6-9)13-7-12-10/h3-4,8-9H,5-7H2,1-2H3;3-4,6,8H,5,7H2,1-2H3
InChIKeyYVDVYEVANGFBNW-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.27
Rot. Bonds4

About 5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine

5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 162024292) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID162024292
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
SMILESCC(C)Cc1ccc2c(c1)OCCO2.CC(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H16O2.C11H14O2/c1-9(2)7-10-3-4-11-12(8-10)14-6-5-13-11;1-8(2)5-9-3-4-10-11(6-9)13-7-12-10/h3-4,8-9H,5-7H2,1-2H3;3-4,6,8H,5,7H2,1-2H3
InChIKeyYVDVYEVANGFBNW-UHFFFAOYSA-N
XLogP5.27
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpropan-2-amine
CID 82262479
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine
CID 69401308
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
(2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol
CID 151168520
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998
1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride
CID 3057998
acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane
CID 142810291
2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 82140639

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine (CID 162024292) is 5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine is CC(C)Cc1ccc2c(c1)OCCO2.CC(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is YVDVYEVANGFBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C11H14O2/c1-9(2)7-10-3-4-11-12(8-10)14-6-5-13-11;1-8(2)5-9-3-4-10-11(6-9)13-7-12-10/h3-4,8-9H,5-7H2,1-2H3;3-4,6,8H,5,7H2,1-2H3.
What are the key properties of 5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine?
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 370.49 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 162024292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).